element(s): ['Fe', 'Nb'] AFLOW prototype label: AB3_tI8_139_a_bd Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.966', '2.3002269'] model name: MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb', 'Nb'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0.5 0.25]] spacegroup = 139 cell = [[3.966, 0, 0], [0, 3.966, 0], [0, 0, 9.1227]] ========================================= Step Time Energy fmax BFGS: 0 09:16:17 -36.727390 3.0378 BFGS: 1 09:16:17 -37.115434 2.9988 BFGS: 2 09:16:17 -37.555933 2.9474 BFGS: 3 09:16:17 -37.988648 2.8884 BFGS: 4 09:16:17 -38.412544 2.8214 BFGS: 5 09:16:17 -38.826411 2.7456 BFGS: 6 09:16:17 -39.228949 2.6605 BFGS: 7 09:16:17 -39.618765 2.5654 BFGS: 8 09:16:17 -39.994364 2.4597 BFGS: 9 09:16:17 -40.354145 2.3497 BFGS: 10 09:16:17 -40.696391 2.2318 BFGS: 11 09:16:17 -41.018780 2.1018 BFGS: 12 09:16:17 -41.318714 1.9594 BFGS: 13 09:16:17 -41.594221 1.8037 BFGS: 14 09:16:17 -41.843254 1.6342 BFGS: 15 09:16:17 -42.063697 1.4501 BFGS: 16 09:16:17 -42.253385 1.2508 BFGS: 17 09:16:17 -42.410137 1.0358 BFGS: 18 09:16:17 -42.531806 0.8048 BFGS: 19 09:16:17 -42.616395 0.5577 BFGS: 20 09:16:17 -42.662329 0.2959 BFGS: 21 09:16:17 -42.671380 0.1012 BFGS: 22 09:16:17 -42.671694 0.1093 BFGS: 23 09:16:17 -42.675047 0.1591 BFGS: 24 09:16:17 -42.680214 0.1910 BFGS: 25 09:16:17 -42.685528 0.1901 BFGS: 26 09:16:17 -42.690456 0.1719 BFGS: 27 09:16:17 -42.694826 0.1447 BFGS: 28 09:16:17 -42.698432 0.1132 BFGS: 29 09:16:18 -42.701182 0.0809 BFGS: 30 09:16:18 -42.703105 0.0500 BFGS: 31 09:16:18 -42.704321 0.0228 BFGS: 32 09:16:18 -42.705024 0.0091 BFGS: 33 09:16:18 -42.705454 0.0181 BFGS: 34 09:16:18 -42.705832 0.0233 BFGS: 35 09:16:18 -42.706303 0.0297 BFGS: 36 09:16:18 -42.706877 0.0326 BFGS: 37 09:16:18 -42.707397 0.0350 BFGS: 38 09:16:18 -42.708153 0.0396 BFGS: 39 09:16:18 -42.709593 0.0441 BFGS: 40 09:16:18 -42.712178 0.0496 BFGS: 41 09:16:18 -42.716404 0.0574 BFGS: 42 09:16:18 -42.722766 0.0684 BFGS: 43 09:16:18 -42.731739 0.1044 BFGS: 44 09:16:18 -42.743777 0.1475 BFGS: 45 09:16:18 -42.759303 0.1946 BFGS: 46 09:16:18 -42.778704 0.2450 BFGS: 47 09:16:18 -42.802297 0.2977 BFGS: 48 09:16:18 -42.830310 0.3514 BFGS: 49 09:16:18 -42.862841 0.4039 BFGS: 50 09:16:18 -42.899825 0.4526 BFGS: 51 09:16:18 -42.940999 0.4944 BFGS: 52 09:16:18 -42.985870 0.5256 BFGS: 53 09:16:18 -43.033695 0.5425 BFGS: 54 09:16:18 -43.083469 0.5412 BFGS: 55 09:16:18 -43.133933 0.5184 BFGS: 56 09:16:18 -43.183570 0.4714 BFGS: 57 09:16:18 -43.230741 0.3993 BFGS: 58 09:16:18 -43.273701 0.3430 BFGS: 59 09:16:18 -43.310650 0.3062 BFGS: 60 09:16:18 -43.339767 0.2528 BFGS: 61 09:16:18 -43.359166 0.1771 BFGS: 62 09:16:18 -43.366421 0.1630 BFGS: 63 09:16:18 -43.367728 0.1191 BFGS: 64 09:16:18 -43.368933 0.0055 BFGS: 65 09:16:18 -43.368937 0.0003 BFGS: 66 09:16:18 -43.368937 0.0000 BFGS: 67 09:16:18 -43.368937 0.0000 BFGS: 68 09:16:18 -43.368937 0.0000 Minimization converged after 68 steps. Maximum force component: 9.577191370573525e-31 eV/Angstrom Maximum stress component: 1.1132253037061928e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.01749699e-48 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.069761317341322, -3.4422999056081476e-36, 7.032475516202853e-33], [-3.528420345253008e-38, 4.069761317341322, -3.120765286911432e-17], [3.4534471999783665e-32, 3.0952870840493243e-16, 5.755511651274974]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.50818406e-32 -1.25409203e-32 -7.09421583e-31] [ 2.97969173e-63 -1.25409203e-32 4.96595108e-31] [-2.50818406e-32 -1.88113805e-32 9.57719137e-31] [-2.50818406e-32 -3.76227609e-32 -4.61124029e-31]] stress = [ 3.13444040e-12 3.13444040e-12 1.11322530e-10 -3.20006866e-26 1.31711720e-42 -3.78117967e-58] energy per atom = -5.4211170980702486 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_tI8_139_a_bd, while relaxed is AB3_cF16_225_a_bc. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.